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Physical Principles for Complex Energy Materials from Ab Initio Simulations

Professor Jeffrey Neaton

University of California, Berkeley

Thursday 14th December 2017
Time: 5pm
Venue: Room G01, Royal School of Mines, Imperial College London
Contact: Ms Hafiza Bibi
Tel: 0207594 7252

Abstract: The ability to identify and design new materials for renewable energy applications hinges on the development of new intuition connecting their properties to chemical composition, atomic-scale structure, dimensionality, and environment. Advanced ab initio computer simulations, with limited or no input from experiments, can accelerate the development of this intuition, rapidly providing new insight into ‘what to make’ or ‘what to measure’. Here I will describe the development and application of new ab initio computational methods – based on density functional theory, many-body perturbation theory, and materials databases – for prediction of energy conversion phenomena in complex materials. First, I will discuss a joint experiment and theory high-throughput workflow for identifying new classes of photoanode materials for solar fuels applications. Second, I will describe a new formalism and calculations that provides new understanding of singlet fission, a multiexciton generation process by which multiple charge carriers may ultimately result from a single photon. Third, time permitting, I will summarize a new collective phenomenon that leads to efficient carbon capture by functionalized metal-organic frameworks. In all cases, I will discuss connections to experiments and summarize new intuition derived from these simulations with relevance to energy applications

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